N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

C18H22F3N3O2 — CID 124850417

IUPACN-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cnn(CC(C)C)c2C)C(F)F)cc1F
InChIInChI=1S/C18H22F3N3O2/c1-10(2)9-24-11(3)13(8-22-24)18(25)23-16(17(20)21)12-5-6-15(26-4)14(19)7-12/h5-8,10,16-17H,9H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyQOFGRFZHPMOBLS-MRXNPFEDSA-N
MW369.39 g/mol
LogP3.73
Rot. Bonds7

About N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide

N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 124850417) has the molecular formula C18H22F3N3O2 and a molecular weight of 369.39 g/mol. Its IUPAC name is N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID124850417
Molecular FormulaC18H22F3N3O2
Molecular Weight369.39 g/mol
Exact Mass369.17
IUPAC NameN-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCOc1ccc([C@@H](NC(=O)c2cnn(CC(C)C)c2C)C(F)F)cc1F
InChIInChI=1S/C18H22F3N3O2/c1-10(2)9-24-11(3)13(8-22-24)18(25)23-16(17(20)21)12-5-6-15(26-4)14(19)7-12/h5-8,10,16-17H,9H2,1-4H3,(H,23,25)/t16-/m1/s1
InChIKeyQOFGRFZHPMOBLS-MRXNPFEDSA-N
XLogP3.73
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-N-[(1S)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methylpyrazole-4-carboxamide
CID 124733342
2-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 120518043
1-(4-fluorophenyl)-N-[1-[3-methoxy-4-(2-methylpropoxy)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
CID 46414979
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-1,2-dimethylpyrrole-3-carboxamide
CID 124628027
4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]-4-phenylbutanoic acid
CID 120518942
1-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1-methyl-3-propylpyrazol-5-yl)urea
CID 124843491
(1-ethyl-4-methoxypyrazol-5-yl)-(3-fluoro-4-methoxyphenyl)methanol
CID 114636339
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 16621924
2-fluoro-N-[1-(3-fluoro-4-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 107358477
N-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-2H-triazole-4-carboxamide
CID 124620638
2-methyl-4-[[5-methyl-1-(2-methylpropyl)pyrazole-4-carbonyl]amino]benzoic acid
CID 120526226
5-(2,4-difluorophenoxy)-N-[(2S)-1-hydroxy-4-(propan-2-ylamino)butan-2-yl]-1-(2-methylpropyl)indazole-6-carboxamide
CID 67411669

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide (CID 124850417) is N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is COc1ccc([C@@H](NC(=O)c2cnn(CC(C)C)c2C)C(F)F)cc1F.
What is the InChIKey of N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is QOFGRFZHPMOBLS-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H22F3N3O2/c1-10(2)9-24-11(3)13(8-22-24)18(25)23-16(17(20)21)12-5-6-15(26-4)14(19)7-12/h5-8,10,16-17H,9H2,1-4H3,(H,23,25)/t16-/m1/s1.
What are the key properties of N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide?
N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 369.39 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2,2-difluoro-1-(3-fluoro-4-methoxyphenyl)ethyl]-5-methyl-1-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 124850417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).